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24 April 2024 |
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Article overview
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CE Screen: an energy-based structure selection method | | Zongguo Wang
; Xiaoyu Yang
; Xushan Zhao
; Ligen Wang
; Juan Wang
; Mingming Zhang
; Jie Ren
; | | Date: |
1 Mar 2017 | | Abstract: | We have developed a method to improve the doping computation efficiency, this
method is based on first principles calculations and cluster expansion. First
principles codes produce highly accurate total energies and optimized
geometries for any given structure. Cluster expansion method constructs a
cluster expansion using partial first principles results and computes the
energies for other structures derived from a parent lattice. Using this method,
energies for multiple doping structures can be predicted quickly without series
of first principles calculations. This method has been packaged into a tool
named as CE Screen and integrated into MatCloud (A high-throughput first
principles calculation platform). This makes the tool simple and easy for all
the users. | | Source: | arXiv, 1703.0200 | | Services: | Forum | Review | PDF | Favorites | |
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